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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for HeH+ (Helium hydride cation)

2009091E

wB97X-D/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2.9842262     -3.4103141     0.4260879     0.0000000 3.4103141
cm-1   1504.7     6.7     1498.0      
eV -81.205 0.187 -81.018 -92.799 0.001 -92.799 11.594 0.186 11.780 0.000 92.799
A scaling factor of 0.9565 was used for the vibrational zero-point energy (VZPE).